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start [2019/12/12 21:53] tsauestart [2020/06/03 17:27] – [News] visscher
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 It is named after P.A.M. Dirac, the father of relativistic electronic structure theory. It is named after P.A.M. Dirac, the father of relativistic electronic structure theory.
  
-Get the latest DIRAC version here (**open access**): [[https://doi.org/10.5281/zenodo.2253986|{{:marketing:download-button.png|Download the latest version}}]]+Get the latest DIRAC version here (**open access**): [[https://doi.org/10.5281/zenodo.3572669|{{:marketing:download-button.png|Download the latest version}}]]
  
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 ===== News ===== ===== News =====
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 +2020-06-03: The 23rd DIRAC meeting has started.
 +
 +{{:dm_2020_1.png?direct&200|}}{{:dn_2020_2.png?direct&200|}}
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 +2020-04-10 New paper: Susi Lehtola, Lucas Visscher, Eberhard Engel: //Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets//, J. Chem. Phys. 152 (2020) 144105 [[ https://doi.org/10.1063/5.0004046|(electronic version)]])
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 +2020-01-20 New paper: Nanna Holmgaard List, Timothé Romain Léo Melin, Martin van Horn and Trond Saue: //Beyond the electric-dipole approximation in simulations of X-ray absorption spectroscopy: Lessons from relativistic theory//, J. Chem. Phys. 152 (2020) 184110 [[ https://doi.org/10.1063/5.0003103 |(electronic version)]] [[ https://arxiv.org/abs/2001.10738|(arXiv)]])
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 +2020-03-11 New paper : Loic Halbert, Malgorzata Olejniczak, Valerie Vallet and Andre Severo Pereira Gomes : //
 +Investigating solvent effects on the magnetic properties of molybdate ions (MoO<sub>4</sub><sup>2−</sup>) with relativistic embedding//, International Journal of Quantum Chemistry (2020) e26207 [[https://doi.org/10.1002/qua.26207|(electronic version)]] [[https://arxiv.org/abs/1912.06192|(arXiv)]]
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 +2020-03-06 New paper : Malgorzata Olejniczak, Andre Severo Pereira Gomes and Julien Tierny : //
 +A Topological Data Analysis perspective on noncovalent interactions in relativistic calculations//, International Journal of Quantum Chemistry 120 (2020) e26133 [[https://doi.org/10.1002/qua.26133|(electronic version)]] [[https://arxiv.org/abs/1908.00911|(arXiv)]]
 +{{ :news:qua.v120.8.cover.jpg?nolink&200 |}}
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 +2020-02-14 New paper: Trond Saue //et al.// : //The DIRAC code for relativistic molecular calculations
 +//, submitted. ([[https://arxiv.org/abs/2002.06121|arXiv]]). This paper provides a general reference to DIRAC, together with the appropriate version reference provided [[http://www.diracprogram.org/doku.php?id=citation|here]]
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 +2020-01-20 New paper: Nanna Holmgaard List, Timothé Romain Léo Melin, Martin van Horn and Trond Saue: //Beyond the electric-dipole approximation in simulations of X-ray absorption spectroscopy: Lessons from relativistic theory//, submitted. [[ https://arxiv.org/abs/2001.10738|(arXiv)]])
  
 2019-12-12 **DIRAC19** is [[http://dx.doi.org/10.5281/zenodo.3572669|here]] !!  All users are most welcome to join our [[http://groups.google.com/group/dirac-users|mailing list]].  2019-12-12 **DIRAC19** is [[http://dx.doi.org/10.5281/zenodo.3572669|here]] !!  All users are most welcome to join our [[http://groups.google.com/group/dirac-users|mailing list]]. 
  
  
-2019-07-15 New paper: Yongliang Hao et al., // High accuracy theoretical investigations of CaF, SrF, and BaF and implications for laser-cooling//, J. Chem. Phys. 151 (2019) 034302[[https://aip.scitation.org/doi/10.1063/1.5098540|(electronic version)]]+2019-10-14 New paper: Sophie Kervazo //et al.//, //Accurate Predictions of Volatile Plutonium Thermodynamic Properties//, Inorganic Chemistry 58 (2019) 14507 [[https://doi.org/10.1021/acs.inorgchem.9b02096|(electronic version)]] [[https://arxiv.org/abs/1906.03157|(arXiv)]] 
 + 
 +2019-07-15 New paper: Yongliang Hao //et al.//, // High accuracy theoretical investigations of CaF, SrF, and BaF and implications for laser-cooling//, J. Chem. Phys. 151 (2019) 034302[[https://aip.scitation.org/doi/10.1063/1.5098540|(electronic version)]]
  
 2019-05-30 New paper: Paul S. Bagus, Connie J. Nelin, C. R. Brundle and Scott A. Chambers,// A New Mechanism for XPS Line Broadening: The 2p-XPS of Ti(IV)//, The Journal of Physical Chemistry C 123, 7705 (2019) [[https://doi.org/10.1021/acs.jpcc.8b05576|(electronic version)]] 2019-05-30 New paper: Paul S. Bagus, Connie J. Nelin, C. R. Brundle and Scott A. Chambers,// A New Mechanism for XPS Line Broadening: The 2p-XPS of Ti(IV)//, The Journal of Physical Chemistry C 123, 7705 (2019) [[https://doi.org/10.1021/acs.jpcc.8b05576|(electronic version)]]
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